ametoctradin_CONF70_gas

Title:	ametoctradin_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423552
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF70_gas
N	-0.427388	-2.668503	1.127631
N	1.076672	-3.269263	-0.582669
N	-0.604346	-0.610664	2.113664
N	-1.418614	-3.206920	1.854031
N	-0.576312	-4.719589	0.397003
C	1.273282	2.755034	-0.365847
C	0.747545	1.325540	-0.404627
C	0.414002	3.752810	-1.138482
C	1.599962	0.356351	0.416869
C	-0.959340	3.997838	-0.522985
C	1.074151	-1.051646	0.389449
C	-1.778417	5.039954	-1.273035
C	1.547501	-2.040932	-0.507635
C	-3.130798	5.316865	-0.628122
C	0.027800	-1.400787	1.228321
C	2.698539	-1.748471	-1.431177
C	0.085928	-3.585135	0.241793
C	-3.948055	6.354847	-1.382951
C	4.038871	-2.017850	-0.748221
C	-1.451688	-4.431948	1.365625
H	2.290649	2.767935	-0.768873
H	1.361294	3.087040	0.675235
H	-0.284610	1.287333	-0.046123
H	0.711672	0.976421	-1.441180
H	0.947454	4.706125	-1.198969
H	0.297070	3.409370	-2.171863
H	1.668278	0.717684	1.450603
H	2.629953	0.383021	0.058669
H	-1.528665	3.064156	-0.484034
H	-0.833046	4.318545	0.517559
H	-1.929218	4.709254	-2.306317
H	-1.210105	5.974294	-1.337108
H	-2.977339	5.651333	0.402454
H	-3.698053	4.383647	-0.559306
H	2.660390	-0.721413	-1.799642
H	2.597042	-2.401263	-2.297502
H	-4.906604	6.541181	-0.898309
H	-3.419703	7.307694	-1.443064
H	-4.153820	6.030028	-2.404140
H	4.188991	-1.376234	0.121126
H	4.867126	-1.845769	-1.435254
H	4.091570	-3.051880	-0.409615
H	-1.264640	-1.036231	2.742896
H	-0.216757	0.279625	2.360353
H	-2.160664	-5.153484	1.742794

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C15	1.350718
N1	N4	1.341670
N1	C17	1.374197
N2	C13	1.317614
N2	C17	1.327059
N3	C15	1.344520
N3	H43	1.006493
N3	H44	1.001846
N4	C20	1.319215
N5	C20	1.336880
N5	C17	1.322739
C6	C7	1.523600
C6	H22	1.096278
C6	H21	1.094364
C6	C8	1.526723
C7	C9	1.529967
C7	H24	1.094355
C7	H23	1.093311
C8	H26	1.095217
C8	H25	1.094093
C8	C10	1.524777
C9	H27	1.097194
C9	H28	1.090825
C9	C11	1.503225
C10	H30	1.096146
C10	H29	1.094262
C10	C12	1.522980
C11	C15	1.385805
C11	C13	1.416865
C12	C14	1.523656
C12	H32	1.095479
C12	H31	1.095342
C13	C16	1.504444
C14	H33	1.094306
C14	H34	1.094262
C14	C18	1.521540
C16	C19	1.528229
C16	H35	1.091820
C16	H36	1.089476
C18	H38	1.091186
C18	H39	1.091180
C18	H37	1.090144
C19	H41	1.089786
C19	H40	1.090858
C19	H42	1.089334
C20	H45	1.079591

Total SCF energy

	Value	Units
Total Energy	-860.51350267	Eh
Nuclear Repulsion	1533.75154149	Eh
Electronic Energy	-2394.26504416	Eh
One Electron Energy	-4209.05270614	Eh
Two Electron Energy	1814.78766198	Eh
Potential Energy	-1717.11441472	Eh
Kinetic Energy	856.60091204	Eh
Virial Ratio	2.00456758
Dispersion correction	-0.018260425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20673	0.53047	0.32375
y	46.89955	-44.54579	2.35376
z	-10.27529	11.02869	0.75340
μ [Debye]			6.33545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51350267	Eh
Final Single Point Energy	-860.5317631
Nuclear Repulsion	1533.75154149	Eh
Dispersion correction	-0.018260425	Eh

Report data

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